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	hartrees
Energy at 0K	-436.754315
Energy at 298.15K	-436.761509
HF Energy	-436.754315
Nuclear repulsion energy	414.797056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3109	5.94
2	A₁	3231	3089	6.44
3	A₁	3209	3067	0.78
4	A₁	1666	1593	2.64
5	A₁	1531	1464	8.56
6	A₁	1443	1380	252.88
7	A₁	1210	1157	1.06
8	A₁	1143	1093	27.02
9	A₁	1056	1009	7.16
10	A₁	1031	985	0.25
11	A₁	888	849	38.30
12	A₁	707	676	10.42
13	A₁	404	386	1.53
14	A₂	1021	976	0.00
15	A₂	872	834	0.00
16	A₂	422	403	0.00
17	A₂	48	46	0.00
18	B₁	1036	991	0.20
19	B₁	981	938	4.51
20	B₁	828	792	4.45
21	B₁	730	698	79.14
22	B₁	703	673	17.31
23	B₁	451	431	0.50
24	B₁	169	162	0.73
25	B₂	3252	3109	0.40
26	B₂	3222	3080	8.85
27	B₂	1701	1626	108.84
28	B₂	1651	1579	183.01
29	B₂	1505	1439	1.24
30	B₂	1355	1296	10.17
31	B₂	1344	1285	3.28
32	B₂	1189	1137	0.83
33	B₂	1109	1061	8.89
34	B₂	629	601	0.03
35	B₂	534	510	1.28
36	B₂	261	250	0.94

Atom	y (Å)	z (Å)
C1	0.000	0.239
C2	1.212	-0.427
C3	1.203	-1.810
C4	0.000	-2.499
C5	-1.203	-1.810
C6	-1.212	-0.427
N7	0.000	1.706
O8	-1.074	2.279
O9	1.074	2.279
H10	2.131	0.136
H11	2.139	-2.349
H12	0.000	-3.580
H13	-2.139	-2.349
H14	-2.131	0.136

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3824	2.3754	2.7382	2.3754	1.3824	1.4675	2.3057	2.3057	2.1335	3.3575	3.8190	3.3575	2.1335
C2	1.3824		1.3832	2.4009	2.7823	2.4233	2.4530	3.5418	2.7095	1.0781	2.1345	3.3784	3.8630	3.3898
C3	2.3754	1.3832		1.3862	2.4051	2.7823	3.7160	4.6798	4.0911	2.1564	1.0806	2.1403	3.3847	3.8602
C4	2.7382	2.4009	1.3862		1.3862	2.4009	4.2056	4.8978	4.8978	3.3896	2.1442	1.0809	2.1442	3.3896
C5	2.3754	2.7823	2.4051	1.3862		1.3832	3.7160	4.0911	4.6798	3.8602	3.3847	2.1403	1.0806	2.1564
C6	1.3824	2.4233	2.7823	2.4009	1.3832		2.4530	2.7095	3.5418	3.3898	3.8630	3.3784	2.1345	1.0781
N7	1.4675	2.4530	3.7160	4.2056	3.7160	2.4530		1.2169	1.2169	2.6468	4.5849	5.2865	4.5849	2.6468
O8	2.3057	3.5418	4.6798	4.8978	4.0911	2.7095	1.2169		2.1470	3.8550	5.6341	5.9571	4.7496	2.3896
O9	2.3057	2.7095	4.0911	4.8978	4.6798	3.5418	1.2169	2.1470		2.3896	4.7496	5.9571	5.6341	3.8550
H10	2.1335	1.0781	2.1564	3.3896	3.8602	3.3898	2.6468	3.8550	2.3896		2.4857	4.2843	4.9408	4.2621
H11	3.3575	2.1345	1.0806	2.1442	3.3847	3.8630	4.5849	5.6341	4.7496	2.4857		2.4679	4.2778	4.9408
H12	3.8190	3.3784	2.1403	1.0809	2.1403	3.3784	5.2865	5.9571	5.9571	4.2843	2.4679		2.4679	4.2843
H13	3.3575	3.8630	3.3847	2.1442	1.0806	2.1345	4.5849	4.7496	5.6341	4.9408	4.2778	2.4679		2.4857
H14	2.1335	3.3898	3.8602	3.3896	2.1564	1.0781	2.6468	2.3896	3.8550	4.2621	4.9408	4.2843	2.4857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.396	C1	C2	H10	119.737
C1	C6	C5	118.396	C1	C6	H14	119.737
C1	N7	O8	118.095	C1	N7	O9	118.095
C2	C1	C6	122.451	C2	C1	N7	118.775
C2	C3	C4	120.211	C2	C3	H11	119.569
C3	C2	H10	121.867	C3	C4	C5	120.334
C3	C4	H12	119.833	C4	C3	H11	120.220
C4	C5	C6	120.211	C4	C5	H13	120.220
C5	C4	H12	119.833	C5	C6	H14	121.867
C6	C1	N7	118.775	C6	C5	H13	119.569
O8	N7	O9	123.810

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.061
2	C	-0.121
3	C	-0.103
4	C	-0.097
5	C	-0.103
6	C	-0.121
7	N	0.377
8	O	-0.282
9	O	-0.282
10	H	0.149
11	H	0.124
12	H	0.125
13	H	0.124
14	H	0.149

<r²>	310.533
(<r²>)^1/2	17.622

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)